1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane

C16H13F20I — CID 59721653

IUPAC1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane
SMILESFC(F)(CC(CC(CC(I)C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H13F20I/c17-9(18,4-10(19,20)5-11(21,15(31,32)33)16(34,35)36)3-7(13(25,26)27)1-6(12(22,23)24)2-8(37)14(28,29)30/h6-8H,1-5H2
InChIKeyRPBONWBLTLTKED-UHFFFAOYSA-N
MW712.14 g/mol
LogP9.76
Rot. Bonds10

About 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane

1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane (PubChem CID 59721653) has the molecular formula C16H13F20I and a molecular weight of 712.14 g/mol. Its IUPAC name is 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane.

Molecular Properties

Compound Name1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane
PubChem CID59721653
Molecular FormulaC16H13F20I
Molecular Weight712.14 g/mol
Exact Mass711.97
IUPAC Name1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane
SMILESFC(F)(CC(CC(CC(I)C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H13F20I/c17-9(18,4-10(19,20)5-11(21,15(31,32)33)16(34,35)36)3-7(13(25,26)27)1-6(12(22,23)24)2-8(37)14(28,29)30/h6-8H,1-5H2
InChIKeyRPBONWBLTLTKED-UHFFFAOYSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.14
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane with MolForge

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Related Compounds

9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-thiol
CID 59721655
9,9,11,11,13,14,14,14-octafluoro-3,5,7,13-tetrakis(trifluoromethyl)tetradecane-1-sulfonyl chloride
CID 59721658
1,1,1,2-tetrafluoro-2,4,6-tris(trifluoromethyl)octane
CID 143403547
3-[[5,5,7,8,8,8-hexafluoro-3,7-bis(trifluoromethyl)octyl]amino]propyl-hydroxy-dimethylazanium
CID 89380907
(Z)-1,1,1,8,8,10,10,12,13,13,13-undecafluoro-12-methyl-4,6-bis(trifluoromethyl)tridec-2-ene
CID 58419060
1-bromo-6,6,8,8,10,10-hexafluoro-2-methanidyl-4-(trifluoromethyl)undecane;uranium
CID 157244986
6,6,8,8,10,10-hexafluoro-4-(trifluoromethyl)undec-1-ene
CID 87159227
3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-thiol
CID 59721664
1,1,1,2,2,4,4,6,6,8,8,10,10-tridecafluoro-12-methyltridecane
CID 58100020
carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium
CID 58419012
4,4,6,6,8,8,10,10-octafluoro-2-methyldodecane
CID 58292446
(2R)-3,3,3-trifluoro-2-iodopropan-1-ol
CID 126560574

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane?
The IUPAC name of 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane (CID 59721653) is 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane.
What is the SMILES notation for 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane?
The canonical SMILES for 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane is FC(F)(CC(CC(CC(I)C(F)(F)F)C(F)(F)F)C(F)(F)F)CC(F)(F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane?
The InChIKey is RPBONWBLTLTKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F20I/c17-9(18,4-10(19,20)5-11(21,15(31,32)33)16(34,35)36)3-7(13(25,26)27)1-6(12(22,23)24)2-8(37)14(28,29)30/h6-8H,1-5H2.
What are the key properties of 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane?
1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane has a molecular weight of 712.14 g/mol, XLogP of 9.76, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,4,4,6,6,13,13,13-undecafluoro-12-iodo-2,8,10-tris(trifluoromethyl)tridecane is sourced from PubChem (CID 59721653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).